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3-(6-Amino-pyridin-3-yl)-2-[1-(3-methyl-butyl)-1H-imidazol-4-yl]-propionic acid
ID: ALA68399
Chembl Id: CHEMBL68399
PubChem CID: 9926432
Max Phase: Preclinical
Molecular Formula: C16H22N4O2
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
Standard InChI: InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
Standard InChI Key: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 302.38 | Molecular Weight (Monoisotopic): 302.1743 | AlogP: 2.32 | #Rotatable Bonds: 7 |
Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.86 | CX Basic pKa: 7.65 | CX LogP: 0.57 | CX LogD: 0.49 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: 0.01 |
References
1. Nantermet PG, Barrow JC, Lindsley SR, Young M, Mao SS, Carroll S, Bailey C, Bosserman M, Colussi D, McMasters DR, Vacca JP, Selnick HG.. (2004) Imidazole acetic acid TAFIa inhibitors: SAR studies centered around the basic P(1)(') group., 14 (9): [PMID:15080996] [10.1016/j.bmcl.2004.02.033] |
2. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG.. (2003) Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics., 46 (25): [PMID:14640538] [10.1021/jm034141y] |
3. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG.. (2003) Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics., 46 (25): [PMID:14640538] [10.1021/jm034141y] |